(2Z)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-hydroxyiminoacetonitrile

C11H10N4O — CID 137304171

IUPAC(2Z)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-hydroxyiminoacetonitrile
SMILESCc1ccc2[nH]c(/C(C#N)=N\O)nc2c1C
InChIInChI=1S/C11H10N4O/c1-6-3-4-8-10(7(6)2)14-11(13-8)9(5-12)15-16/h3-4,16H,1-2H3,(H,13,14)/b15-9-
InChIKeyDOADEHGFZULWNV-DHDCSXOGSA-N
MW214.23 g/mol
LogP1.88
Rot. Bonds1

About (2Z)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-hydroxyiminoacetonitrile

(2Z)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-hydroxyiminoacetonitrile (PubChem CID 137304171) has the molecular formula C11H10N4O and a molecular weight of 214.23 g/mol. Its IUPAC name is (2Z)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-hydroxyiminoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-hydroxyiminoacetonitrile
PubChem CID137304171
Molecular FormulaC11H10N4O
Molecular Weight214.23 g/mol
Exact Mass214.09
IUPAC Name(2Z)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-hydroxyiminoacetonitrile
SMILESCc1ccc2[nH]c(/C(C#N)=N\O)nc2c1C
InChIInChI=1S/C11H10N4O/c1-6-3-4-8-10(7(6)2)14-11(13-8)9(5-12)15-16/h3-4,16H,1-2H3,(H,13,14)/b15-9-
InChIKeyDOADEHGFZULWNV-DHDCSXOGSA-N
XLogP1.88
TPSA85.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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2-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)pentan-3-yl]-4,5-dimethyl-1H-benzimidazole
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5-methyl-1H-benzimidazole-2,4-dicarboxylic acid
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(2E)-N-[(4,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-yl)amino]-1H-benzimidazole-2-carboximidoyl cyanide
CID 139226688
(2Z)-N-(4-hydroxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
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(2E)-N-(2-methoxyanilino)-1H-benzimidazole-2-carboximidoyl cyanide
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CID 2799872
N-(2-chloroanilino)-1H-benzimidazole-2-carboximidoyl cyanide
CID 3576719
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CID 135851014

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-hydroxyiminoacetonitrile?
The IUPAC name of (2Z)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-hydroxyiminoacetonitrile (CID 137304171) is (2Z)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-hydroxyiminoacetonitrile.
What is the SMILES notation for (2Z)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-hydroxyiminoacetonitrile?
The canonical SMILES for (2Z)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-hydroxyiminoacetonitrile is Cc1ccc2[nH]c(/C(C#N)=N\O)nc2c1C.
What is the InChIKey of (2Z)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-hydroxyiminoacetonitrile?
The InChIKey is DOADEHGFZULWNV-DHDCSXOGSA-N. The full InChI is InChI=1S/C11H10N4O/c1-6-3-4-8-10(7(6)2)14-11(13-8)9(5-12)15-16/h3-4,16H,1-2H3,(H,13,14)/b15-9-.
What are the key properties of (2Z)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-hydroxyiminoacetonitrile?
(2Z)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-hydroxyiminoacetonitrile has a molecular weight of 214.23 g/mol, XLogP of 1.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(4,5-dimethyl-1H-benzimidazol-2-yl)-2-hydroxyiminoacetonitrile is sourced from PubChem (CID 137304171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).